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BioLiP

PDB CCD ID: 0LL
Number of entries in BioLiP: 2
Chemical formula: C17 H15 Cl F N3 O2
InChI: InChI=1S/C17H15ClFN3O2/c18-12-6-5-10(8-13(12)19)21-16(23)17(24)22-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15H,7,20H2,(H,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKey: SCJMJOCYIDGAMT-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N
CACTVS 3.370N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)N
CACTVS 3.370N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)N
Name:N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
ChEMBL: CHEMBL2171088
ZINC: ZINC000095553306
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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